Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38105
Common Name:	2,3-Dinor-6-keto-prostaglandin F1 a
Systematic Name:	5-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-4-oxopentanoic acid
RefMet Name:	2,3-Dinor-6-keto-prostaglandin F1 alpha
Synonyms:	[PubChem Synonyms]
Exact Mass:	342.2042 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H30O6
InChIKey:	DNKGWNLXBRCUCF-FNQTXCPHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
SMILES:	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CC(=O)CCC(=O)O)[C@H](C[C@@H]1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53477747
HMDB ID:	HMDB0002277
Plant Metabolite Hub(Pmhub):	MS000235692

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y